Mrv0541 05061308042D          

 25 27  0  0  0  0            999 V2000
    7.2390    0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -0.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -0.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    0.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -1.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9466   -0.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    0.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512    0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4782   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957    1.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -1.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    1.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19  2  1  0  0  0  0
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 10 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028796

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C12CCC(CO)(OC1(C)C)C(C2)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O8/c1-15(2)8-3-4-16(7-18,24-15)10(5-8)23-14-13(21)12(20)11(19)9(6-17)22-14/h8-14,17-21H,3-7H2,1-2H3

> <INCHI_KEY>
IULDBYINDUBFDT-UHFFFAOYSA-N

> <FORMULA>
C16H28O8

> <MOLECULAR_WEIGHT>
348.3887

> <EXACT_MASS>
348.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.705701949537946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{[1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.544229613000001

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169347828476543

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206786405562037

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083554719693

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
81.17939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{[1-(hydroxymethyl)-3,3-dimethyl-2-oxabicyclo[2.2.2]octan-6-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1S,2S,4S)-1,8-Epoxy-p-menthane-2,7-diol 2-O-b-D-glucoside

> <CAS>
219546-80-2

$$$$